| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:22:31 UTC |
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| Updated at | 2021-07-15 17:16:25 UTC |
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| NP-MRD ID | NP0014118 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Spiromastol J |
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| Provided By | NPAtlas |
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| Description | Spiromastol J is found in Spiromastix. Based on a literature review very few articles have been published on 4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid. |
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| Structure | [H]OC(=O)C1=C(O[H])C([H])=C(OC(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])[H] InChI=1S/C20H22O7/c1-3-5-11-7-13(21)9-15(22)18(11)20(26)27-14-8-12(6-4-2)17(19(24)25)16(23)10-14/h7-10,21-23H,3-6H2,1-2H3,(H,24,25) |
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| Synonyms | | Value | Source |
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| 4-(2,4-Dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoate | Generator |
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| Chemical Formula | C20H22O7 |
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| Average Mass | 374.3890 Da |
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| Monoisotopic Mass | 374.13655 Da |
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| IUPAC Name | 4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid |
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| Traditional Name | 4-(2,4-dihydroxy-6-propylbenzoyloxy)-2-hydroxy-6-propylbenzoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC1=CC(O)=CC(O)=C1C(=O)OC1=CC(O)=C(C(O)=O)C(CCC)=C1 |
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| InChI Identifier | InChI=1S/C20H22O7/c1-3-5-11-7-13(21)9-15(22)18(11)20(26)27-14-8-12(6-4-2)17(19(24)25)16(23)10-14/h7-10,21-23H,3-6H2,1-2H3,(H,24,25) |
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| InChI Key | KDWGMSJHASISHI-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Depsides and depsidones |
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| Sub Class | Not Available |
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| Direct Parent | Depsides and depsidones |
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| Alternative Parents | |
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| Substituents | - Depside backbone
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Phenol ester
- Salicylic acid or derivatives
- Benzoate ester
- Salicylic acid
- Benzoic acid
- Phenylpropane
- Benzoic acid or derivatives
- Resorcinol
- Phenoxy compound
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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